4-(12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-20-yl)-6-(3-phenylphenyl)-2-[4-[3-phenyl-5-(3-phenylphenyl)phenyl]phenyl]pyrimidine

C66H42N2O — CID 174304517

IUPAC4-(12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-20-yl)-6-(3-phenylphenyl)-2-[4-[3-phenyl-5-(3-phenylphenyl)phenyl]phenyl]pyrimidine
SMILESc1ccc(-c2cccc(-c3cc(-c4ccccc4)cc(-c4ccc(-c5nc(-c6cccc(-c7ccccc7)c6)cc(-c6cc7c(oc8ccc9ccccc9c87)c7ccccc67)n5)cc4)c3)c2)cc1
InChIInChI=1S/C66H42N2O/c1-4-16-43(17-5-1)49-23-14-25-51(36-49)55-39-53(45-20-8-3-9-21-45)38-54(40-55)46-30-32-48(33-31-46)66-67-61(52-26-15-24-50(37-52)44-18-6-2-7-19-44)42-62(68-66)59-41-60-64-56-27-11-10-22-47(56)34-35-63(64)69-65(60)58-29-13-12-28-57(58)59/h1-42H
InChIKeyQAAWXGURRPOVNW-UHFFFAOYSA-N
MW879.08 g/mol
LogP18.02
Rot. Bonds8

About 4-(12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-20-yl)-6-(3-phenylphenyl)-2-[4-[3-phenyl-5-(3-phenylphenyl)phenyl]phenyl]pyrimidine

4-(12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-20-yl)-6-(3-phenylphenyl)-2-[4-[3-phenyl-5-(3-phenylphenyl)phenyl]phenyl]pyrimidine (PubChem CID 174304517) has the molecular formula C66H42N2O and a molecular weight of 879.08 g/mol. Its IUPAC name is 4-(12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-20-yl)-6-(3-phenylphenyl)-2-[4-[3-phenyl-5-(3-phenylphenyl)phenyl]phenyl]pyrimidine.

Molecular Properties

Compound Name4-(12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-20-yl)-6-(3-phenylphenyl)-2-[4-[3-phenyl-5-(3-phenylphenyl)phenyl]phenyl]pyrimidine
PubChem CID174304517
Molecular FormulaC66H42N2O
Molecular Weight879.08 g/mol
Exact Mass878.33
IUPAC Name4-(12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-20-yl)-6-(3-phenylphenyl)-2-[4-[3-phenyl-5-(3-phenylphenyl)phenyl]phenyl]pyrimidine
SMILESc1ccc(-c2cccc(-c3cc(-c4ccccc4)cc(-c4ccc(-c5nc(-c6cccc(-c7ccccc7)c6)cc(-c6cc7c(oc8ccc9ccccc9c87)c7ccccc67)n5)cc4)c3)c2)cc1
InChIInChI=1S/C66H42N2O/c1-4-16-43(17-5-1)49-23-14-25-51(36-49)55-39-53(45-20-8-3-9-21-45)38-54(40-55)46-30-32-48(33-31-46)66-67-61(52-26-15-24-50(37-52)44-18-6-2-7-19-44)42-62(68-66)59-41-60-64-56-27-11-10-22-47(56)34-35-63(64)69-65(60)58-29-13-12-28-57(58)59/h1-42H
InChIKeyQAAWXGURRPOVNW-UHFFFAOYSA-N
XLogP18.02
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.08
LogP ≤ 518.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-20-yl)-6-(3-phenylphenyl)-2-[4-[3-phenyl-5-(3-phenylphenyl)phenyl]phenyl]pyrimidine with MolForge

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Related Compounds

4-[3-(3-naphtho[1,2-b][1]benzofuran-8-ylphenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 142293803
4-[4-(5-naphthalen-2-ylnaphtho[1,2-b][1]benzofuran-7-yl)phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine
CID 164835304
2-dibenzofuran-4-yl-4-[3-[3-(6-naphtho[2,1-b][1]benzofuran-10-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 154614048
2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-naphtho[2,1-b][1]benzofuran-10-yl-6-phenyl-1,3,5-triazine
CID 154613999
4-[4-(5-dibenzofuran-4-ylnaphtho[1,2-b][1]benzofuran-7-yl)phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine
CID 164835257
4-[3-(3-naphtho[1,2-b][1]benzofuran-10-ylphenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 142294020
2-phenyl-4-[4-(9-phenylnaphtho[1,2-b][1]benzofuran-5-yl)phenyl]-6-(3-phenylphenyl)pyrimidine
CID 164834762
2-(3-naphtho[1,2-b][1]benzofuran-9-yl-5-phenylphenyl)-4-phenyl-6-(4-phenylphenyl)pyrimidine
CID 168730388
2-[3-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-4,6-dinaphthalen-2-yl-1,3,5-triazine;2-[3-[3-(6-naphtho[1,2-b][1]benzofuran-9-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;2-[3-[3-(6-naphtho[1,2-b][1]benzofuran-9-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 162042107
2,4-diphenyl-6-[3-[3-(7-triphenylen-2-ylnaphtho[1,2-b][1]benzofuran-5-yl)phenyl]phenyl]pyrimidine
CID 164834788
2,4-diphenyl-6-[3-(5-phenylnaphtho[1,2-b][1]benzofuran-9-yl)phenyl]pyrimidine
CID 164835302
2-[10-(3-naphthalen-1-ylphenyl)naphtho[2,1-b][1]benzofuran-8-yl]-4,6-diphenyl-1,3,5-triazine
CID 167424108

Frequently Asked Questions

What is the IUPAC name of 4-(12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-20-yl)-6-(3-phenylphenyl)-2-[4-[3-phenyl-5-(3-phenylphenyl)phenyl]phenyl]pyrimidine?
The IUPAC name of 4-(12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-20-yl)-6-(3-phenylphenyl)-2-[4-[3-phenyl-5-(3-phenylphenyl)phenyl]phenyl]pyrimidine (CID 174304517) is 4-(12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-20-yl)-6-(3-phenylphenyl)-2-[4-[3-phenyl-5-(3-phenylphenyl)phenyl]phenyl]pyrimidine.
What is the SMILES notation for 4-(12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-20-yl)-6-(3-phenylphenyl)-2-[4-[3-phenyl-5-(3-phenylphenyl)phenyl]phenyl]pyrimidine?
The canonical SMILES for 4-(12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-20-yl)-6-(3-phenylphenyl)-2-[4-[3-phenyl-5-(3-phenylphenyl)phenyl]phenyl]pyrimidine is c1ccc(-c2cccc(-c3cc(-c4ccccc4)cc(-c4ccc(-c5nc(-c6cccc(-c7ccccc7)c6)cc(-c6cc7c(oc8ccc9ccccc9c87)c7ccccc67)n5)cc4)c3)c2)cc1.
What is the InChIKey of 4-(12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-20-yl)-6-(3-phenylphenyl)-2-[4-[3-phenyl-5-(3-phenylphenyl)phenyl]phenyl]pyrimidine?
The InChIKey is QAAWXGURRPOVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H42N2O/c1-4-16-43(17-5-1)49-23-14-25-51(36-49)55-39-53(45-20-8-3-9-21-45)38-54(40-55)46-30-32-48(33-31-46)66-67-61(52-26-15-24-50(37-52)44-18-6-2-7-19-44)42-62(68-66)59-41-60-64-56-27-11-10-22-47(56)34-35-63(64)69-65(60)58-29-13-12-28-57(58)59/h1-42H.
What are the key properties of 4-(12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-20-yl)-6-(3-phenylphenyl)-2-[4-[3-phenyl-5-(3-phenylphenyl)phenyl]phenyl]pyrimidine?
4-(12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-20-yl)-6-(3-phenylphenyl)-2-[4-[3-phenyl-5-(3-phenylphenyl)phenyl]phenyl]pyrimidine has a molecular weight of 879.08 g/mol, XLogP of 18.02, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-20-yl)-6-(3-phenylphenyl)-2-[4-[3-phenyl-5-(3-phenylphenyl)phenyl]phenyl]pyrimidine is sourced from PubChem (CID 174304517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).